################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34848 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34848 1 2 '2D 1H-1H TOCSY' . . . 34848 1 3 '2D 1H-13C HSQC' . . . 34848 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 TRP H H 1 6.349 0.000 . 1 . . . . Z 1 TRP H . 34848 1 2 . 1 . 1 1 1 TRP HA H 1 5.227 0.000 . 1 . . . . Z 1 TRP HA . 34848 1 3 . 1 . 1 1 1 TRP HB2 H 1 3.320 0.000 . 2 . . . . Z 1 TRP HB2 . 34848 1 4 . 1 . 1 1 1 TRP HB3 H 1 3.215 0.000 . 2 . . . . Z 1 TRP HB3 . 34848 1 5 . 1 . 1 1 1 TRP HD1 H 1 7.152 0.000 . 1 . . . . Z 1 TRP HD1 . 34848 1 6 . 1 . 1 1 1 TRP HE3 H 1 7.639 0.000 . 1 . . . . Z 1 TRP HE3 . 34848 1 7 . 1 . 1 1 1 TRP HZ2 H 1 7.365 0.000 . 1 . . . . Z 1 TRP HZ2 . 34848 1 8 . 1 . 1 1 1 TRP HZ3 H 1 7.157 0.000 . 1 . . . . Z 1 TRP HZ3 . 34848 1 9 . 1 . 1 1 1 TRP HH2 H 1 7.212 0.000 . 1 . . . . Z 1 TRP HH2 . 34848 1 10 . 1 . 1 2 2 MVA HA H 1 4.186 0.000 . 1 . . . . Z 2 MVA HA . 34848 1 11 . 1 . 1 2 2 MVA HB H 1 2.178 0.000 . 1 . . . . Z 2 MVA HB . 34848 1 12 . 1 . 1 2 2 MVA HG11 H 1 0.871 0.000 . 2 . . . . Z 2 MVA HG11 . 34848 1 13 . 1 . 1 2 2 MVA HG12 H 1 0.871 0.000 . 2 . . . . Z 2 MVA HG12 . 34848 1 14 . 1 . 1 2 2 MVA HG13 H 1 0.871 0.000 . 2 . . . . Z 2 MVA HG13 . 34848 1 15 . 1 . 1 2 2 MVA HG21 H 1 0.486 0.000 . 2 . . . . Z 2 MVA HG21 . 34848 1 16 . 1 . 1 2 2 MVA HG22 H 1 0.486 0.000 . 2 . . . . Z 2 MVA HG22 . 34848 1 17 . 1 . 1 2 2 MVA HG23 H 1 0.486 0.000 . 2 . . . . Z 2 MVA HG23 . 34848 1 18 . 1 . 1 2 2 MVA HN1 H 1 2.845 0.000 . 1 . . . . Z 2 MVA HN1 . 34848 1 19 . 1 . 1 2 2 MVA HN2 H 1 2.845 0.000 . 1 . . . . Z 2 MVA HN2 . 34848 1 20 . 1 . 1 2 2 MVA HN3 H 1 2.845 0.000 . 1 . . . . Z 2 MVA HN3 . 34848 1 21 . 1 . 1 3 3 ILE H H 1 7.310 0.000 . 1 . . . . Z 3 ILE H . 34848 1 22 . 1 . 1 3 3 ILE HA H 1 4.796 0.000 . 1 . . . . Z 3 ILE HA . 34848 1 23 . 1 . 1 3 3 ILE HB H 1 1.807 0.000 . 1 . . . . Z 3 ILE HB . 34848 1 24 . 1 . 1 3 3 ILE HG12 H 1 1.001 0.000 . 2 . . . . Z 3 ILE HG12 . 34848 1 25 . 1 . 1 3 3 ILE HG13 H 1 1.001 0.000 . 2 . . . . Z 3 ILE HG13 . 34848 1 26 . 1 . 1 3 3 ILE HG21 H 1 0.928 0.000 . 1 . . . . Z 3 ILE HG21 . 34848 1 27 . 1 . 1 3 3 ILE HG22 H 1 0.928 0.000 . 1 . . . . Z 3 ILE HG22 . 34848 1 28 . 1 . 1 3 3 ILE HG23 H 1 0.928 0.000 . 1 . . . . Z 3 ILE HG23 . 34848 1 29 . 1 . 1 4 4 MVA HA H 1 5.088 0.000 . 1 . . . . Z 4 MVA HA . 34848 1 30 . 1 . 1 4 4 MVA HB H 1 2.334 0.000 . 1 . . . . Z 4 MVA HB . 34848 1 31 . 1 . 1 4 4 MVA HG11 H 1 0.943 0.000 . 2 . . . . Z 4 MVA HG11 . 34848 1 32 . 1 . 1 4 4 MVA HG12 H 1 0.943 0.000 . 2 . . . . Z 4 MVA HG12 . 34848 1 33 . 1 . 1 4 4 MVA HG13 H 1 0.943 0.000 . 2 . . . . Z 4 MVA HG13 . 34848 1 34 . 1 . 1 4 4 MVA HG21 H 1 0.752 0.000 . 2 . . . . Z 4 MVA HG21 . 34848 1 35 . 1 . 1 4 4 MVA HG22 H 1 0.752 0.000 . 2 . . . . Z 4 MVA HG22 . 34848 1 36 . 1 . 1 4 4 MVA HG23 H 1 0.752 0.000 . 2 . . . . Z 4 MVA HG23 . 34848 1 37 . 1 . 1 4 4 MVA HN1 H 1 3.013 0.000 . 1 . . . . Z 4 MVA HN1 . 34848 1 38 . 1 . 1 4 4 MVA HN2 H 1 3.013 0.000 . 1 . . . . Z 4 MVA HN2 . 34848 1 39 . 1 . 1 4 4 MVA HN3 H 1 3.013 0.000 . 1 . . . . Z 4 MVA HN3 . 34848 1 40 . 1 . 1 5 5 MVA HA H 1 5.117 0.000 . 1 . . . . Z 5 MVA HA . 34848 1 41 . 1 . 1 5 5 MVA HB H 1 2.412 0.000 . 1 . . . . Z 5 MVA HB . 34848 1 42 . 1 . 1 5 5 MVA HG11 H 1 0.965 0.000 . 2 . . . . Z 5 MVA HG11 . 34848 1 43 . 1 . 1 5 5 MVA HG12 H 1 0.965 0.000 . 2 . . . . Z 5 MVA HG12 . 34848 1 44 . 1 . 1 5 5 MVA HG13 H 1 0.965 0.000 . 2 . . . . Z 5 MVA HG13 . 34848 1 45 . 1 . 1 5 5 MVA HG21 H 1 0.768 0.000 . 2 . . . . Z 5 MVA HG21 . 34848 1 46 . 1 . 1 5 5 MVA HG22 H 1 0.768 0.000 . 2 . . . . Z 5 MVA HG22 . 34848 1 47 . 1 . 1 5 5 MVA HG23 H 1 0.768 0.000 . 2 . . . . Z 5 MVA HG23 . 34848 1 48 . 1 . 1 5 5 MVA HN1 H 1 2.795 0.000 . 1 . . . . Z 5 MVA HN1 . 34848 1 49 . 1 . 1 5 5 MVA HN2 H 1 2.795 0.000 . 1 . . . . Z 5 MVA HN2 . 34848 1 50 . 1 . 1 5 5 MVA HN3 H 1 2.795 0.000 . 1 . . . . Z 5 MVA HN3 . 34848 1 51 . 1 . 1 6 6 SAR HA2 H 1 5.027 0.000 . 2 . . . . Z 6 SAR HA2 . 34848 1 52 . 1 . 1 6 6 SAR HA3 H 1 3.303 0.000 . 2 . . . . Z 6 SAR HA3 . 34848 1 53 . 1 . 1 6 6 SAR HN1 H 1 2.973 0.000 . 1 . . . . Z 6 SAR HN1 . 34848 1 54 . 1 . 1 6 6 SAR HN2 H 1 2.973 0.000 . 1 . . . . Z 6 SAR HN2 . 34848 1 55 . 1 . 1 6 6 SAR HN3 H 1 2.973 0.000 . 1 . . . . Z 6 SAR HN3 . 34848 1 56 . 1 . 1 7 7 MVA HN1 H 1 2.924 0.000 . 1 . . . . Z 7 MVA HN1 . 34848 1 57 . 1 . 1 7 7 MVA HN2 H 1 2.924 0.000 . 1 . . . . Z 7 MVA HN2 . 34848 1 58 . 1 . 1 7 7 MVA HN3 H 1 2.924 0.000 . 1 . . . . Z 7 MVA HN3 . 34848 1 59 . 1 . 1 8 8 IML HA H 1 5.241 0.000 . 1 . . . . Z 8 IML HA . 34848 1 60 . 1 . 1 8 8 IML HB H 1 2.302 0.000 . 1 . . . . Z 8 IML HB . 34848 1 61 . 1 . 1 8 8 IML HD13 H 1 0.899 0.000 . 1 . . . . Z 8 IML HD13 . 34848 1 62 . 1 . 1 8 8 IML HG12 H 1 1.350 0.000 . 2 . . . . Z 8 IML HG12 . 34848 1 63 . 1 . 1 8 8 IML HG13 H 1 1.350 0.000 . 2 . . . . Z 8 IML HG13 . 34848 1 64 . 1 . 1 8 8 IML HG22 H 1 0.898 0.000 . 1 . . . . Z 8 IML HG22 . 34848 1 65 . 1 . 1 8 8 IML HN1 H 1 2.900 0.000 . 1 . . . . Z 8 IML HN1 . 34848 1 66 . 1 . 1 8 8 IML HN2 H 1 2.900 0.000 . 1 . . . . Z 8 IML HN2 . 34848 1 67 . 1 . 1 8 8 IML HN3 H 1 2.900 0.000 . 1 . . . . Z 8 IML HN3 . 34848 1 68 . 1 . 1 9 9 SAR HA2 H 1 4.974 0.000 . 2 . . . . Z 9 SAR HA2 . 34848 1 69 . 1 . 1 9 9 SAR HA3 H 1 3.185 0.000 . 2 . . . . Z 9 SAR HA3 . 34848 1 70 . 1 . 1 9 9 SAR HN1 H 1 3.092 0.000 . 1 . . . . Z 9 SAR HN1 . 34848 1 71 . 1 . 1 9 9 SAR HN2 H 1 3.092 0.000 . 1 . . . . Z 9 SAR HN2 . 34848 1 72 . 1 . 1 9 9 SAR HN3 H 1 3.092 0.000 . 1 . . . . Z 9 SAR HN3 . 34848 1 73 . 1 . 1 10 10 VAL H H 1 7.118 0.000 . 1 . . . . Z 10 VAL H . 34848 1 74 . 1 . 1 10 10 VAL HA H 1 4.853 0.000 . 1 . . . . Z 10 VAL HA . 34848 1 75 . 1 . 1 10 10 VAL HB H 1 2.199 0.000 . 1 . . . . Z 10 VAL HB . 34848 1 76 . 1 . 1 10 10 VAL HG11 H 1 0.798 0.000 . 2 . . . . Z 10 VAL HG11 . 34848 1 77 . 1 . 1 10 10 VAL HG12 H 1 0.798 0.000 . 2 . . . . Z 10 VAL HG12 . 34848 1 78 . 1 . 1 10 10 VAL HG13 H 1 0.798 0.000 . 2 . . . . Z 10 VAL HG13 . 34848 1 79 . 1 . 1 11 11 IML HA H 1 5.310 0.000 . 1 . . . . Z 11 IML HA . 34848 1 80 . 1 . 1 11 11 IML HB H 1 2.147 0.000 . 1 . . . . Z 11 IML HB . 34848 1 81 . 1 . 1 11 11 IML HD12 H 1 0.984 0.000 . 1 . . . . Z 11 IML HD12 . 34848 1 82 . 1 . 1 11 11 IML HG12 H 1 1.057 0.000 . 2 . . . . Z 11 IML HG12 . 34848 1 83 . 1 . 1 11 11 IML HG13 H 1 1.057 0.000 . 2 . . . . Z 11 IML HG13 . 34848 1 84 . 1 . 1 11 11 IML HG23 H 1 0.905 0.000 . 1 . . . . Z 11 IML HG23 . 34848 1 85 . 1 . 1 11 11 IML HN1 H 1 3.046 0.000 . 1 . . . . Z 11 IML HN1 . 34848 1 86 . 1 . 1 11 11 IML HN2 H 1 3.046 0.000 . 1 . . . . Z 11 IML HN2 . 34848 1 87 . 1 . 1 11 11 IML HN3 H 1 3.046 0.000 . 1 . . . . Z 11 IML HN3 . 34848 1 88 . 1 . 1 12 12 SAR HA2 H 1 4.141 0.000 . 2 . . . . Z 12 SAR HA2 . 34848 1 89 . 1 . 1 12 12 SAR HA3 H 1 3.880 0.000 . 2 . . . . Z 12 SAR HA3 . 34848 1 90 . 1 . 1 12 12 SAR HN1 H 1 3.278 0.000 . 1 . . . . Z 12 SAR HN1 . 34848 1 91 . 1 . 1 12 12 SAR HN2 H 1 3.278 0.000 . 1 . . . . Z 12 SAR HN2 . 34848 1 92 . 1 . 1 12 12 SAR HN3 H 1 3.278 0.000 . 1 . . . . Z 12 SAR HN3 . 34848 1 stop_ save_